Modeling and simulation of biphasic catalytic hydrogenation of a hydroformylated fuel

A model was developed based upon PR78 CEOS, Twu's alpha function and vdW mixing rules for simulating a pioneering chemical process of fuel upgrading. The chemical process of aqueous biphasic hydrogenation of a real hydroformylated fuel was experimentally conducted and simulated. The hydrogenation of the fuel occurred in aqueous media with in situ produced Ru-catalyst converting containing aldehydes to the corresponding alcohols. The above heterogenization of the homogeneous catalyst offered to the process an efficient and convenient way of catalyst recovery. The reaction temperature effect and the influence of hydrogen pressure in aqueous biphasic catalytic hydrogenation were examined. RuCl₃/TPPTS catalytic system proved to be an effective catalyst for fuel upgrading process, with the highest conversion of the aldehydes present in a hydroformylated fuel to reach 98.9% at 120 °C, 75 bar and at a short reaction time (2 h). A complete phase behavior of the fuel as well as a validation test of the simulation model were accomplished.